10,12-dimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,7,12,14-hexaene

C20H24F3N5 — CID 123801240

IUPAC10,12-dimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,7,12,14-hexaene
SMILESCc1cc(C(F)(F)F)cc2c1C(C)CC=C(N1CCN(C)CC1)c1nncn1-2
InChIInChI=1S/C20H24F3N5/c1-13-4-5-16(27-8-6-26(3)7-9-27)19-25-24-12-28(19)17-11-15(20(21,22)23)10-14(2)18(13)17/h5,10-13H,4,6-9H2,1-3H3
InChIKeyDVFVBLFTKVUPKR-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.69
Rot. Bonds1

About 10,12-dimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,7,12,14-hexaene

10,12-dimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,7,12,14-hexaene (PubChem CID 123801240) has the molecular formula C20H24F3N5 and a molecular weight of 391.44 g/mol. Its IUPAC name is 10,12-dimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,7,12,14-hexaene.

Molecular Properties

Compound Name10,12-dimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,7,12,14-hexaene
PubChem CID123801240
Molecular FormulaC20H24F3N5
Molecular Weight391.44 g/mol
Exact Mass391.20
IUPAC Name10,12-dimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,7,12,14-hexaene
SMILESCc1cc(C(F)(F)F)cc2c1C(C)CC=C(N1CCN(C)CC1)c1nncn1-2
InChIInChI=1S/C20H24F3N5/c1-13-4-5-16(27-8-6-26(3)7-9-27)19-25-24-12-28(19)17-11-15(20(21,22)23)10-14(2)18(13)17/h5,10-13H,4,6-9H2,1-3H3
InChIKeyDVFVBLFTKVUPKR-UHFFFAOYSA-N
XLogP3.69
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10,12-dimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,7,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,12-dimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,7,12,14-hexaene?
The IUPAC name of 10,12-dimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,7,12,14-hexaene (CID 123801240) is 10,12-dimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,7,12,14-hexaene.
What is the SMILES notation for 10,12-dimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,7,12,14-hexaene?
The canonical SMILES for 10,12-dimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,7,12,14-hexaene is Cc1cc(C(F)(F)F)cc2c1C(C)CC=C(N1CCN(C)CC1)c1nncn1-2.
What is the InChIKey of 10,12-dimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,7,12,14-hexaene?
The InChIKey is DVFVBLFTKVUPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5/c1-13-4-5-16(27-8-6-26(3)7-9-27)19-25-24-12-28(19)17-11-15(20(21,22)23)10-14(2)18(13)17/h5,10-13H,4,6-9H2,1-3H3.
What are the key properties of 10,12-dimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,7,12,14-hexaene?
10,12-dimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,7,12,14-hexaene has a molecular weight of 391.44 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-dimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,7,12,14-hexaene is sourced from PubChem (CID 123801240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).